3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-1-hydroxy-9H-xanthen-9-one

• ChemBase编号: 210009
• 分子式: C25H19NO5
• 平均质量: 413.42206
• 单一同位素质量: 413.12632271
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(=O)c3c(o2)cccc3)c(c1)O
• Canonical SMILES: Cn1c2ccccc2c(c1C)C(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C25H19NO5/c1-14-23(16-7-3-5-9-18(16)26(14)2)20(28)13-30-15-11-19(27)24-22(12-15)31-21-10-6-4-8-17(21)25(24)29/h3-12,27H,13H2,1-2H3
• InChIKey: XHAIDJOGHMPBIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-1-hydroxy-9H-xanthen-9-one
• IUPAC传统名: 3-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-1-hydroxyxanthen-9-one

登记号

• PubChem SID: 164265919
• PubChem CID: 6216790

理论计算性质

• Acid pKa: 9.522156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9025846
• LogD (pH = 7.4): 4.899386
• Log P: 4.9026256
• 摩尔折射率: 116.295 cm^3
• 极化性: 45.325474 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds